ChemSpider 2D Image | 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic anhydride | C16H26O7

2,2,5-Trimethyl-1,3-dioxane-5-carboxylic anhydride

  • Molecular FormulaC16H26O7
  • Average mass330.373 Da
  • Monoisotopic mass330.167847 Da
  • ChemSpider ID9499927

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2,5-Trimethyl-1,3-dioxan-5-carbonsäureanhydrid [German] [ACD/IUPAC Name]
2,2,5-Trimethyl-1,3-dioxane-5-carboxylic anhydride [ACD/IUPAC Name]
Anhydride 2,2,5-triméthyl-1,3-dioxane-5-carboxylique [French] [ACD/IUPAC Name]
2,2,5-trimethyl-1,3-dioxane-5-carbonyl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
408322-03-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 406.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 176.0±28.8 °C
Index of Refraction: 1.450
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.79
ACD/KOC (pH 5.5): 191.01
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.79
ACD/KOC (pH 7.4): 191.01
Polar Surface Area: 80 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 298.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000221 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  148.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10424 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.898E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -9.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5349
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7184  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0870
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4873
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0295 Pa (0.000221 mm Hg)
  Log Koa (Koawin est  ): 11.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00366 
       Mackay model           :  0.00808 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2698 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.415E+002  L/mol-sec
  Kb Half-Life at pH 8:      18.006  minutes
  Kb Half-Life at pH 7:       3.001  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.868 (BCF = 7.385)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+008  hours   (7.05E+006 days)
    Half-Life from Model Lake : 1.846E+009  hours   (7.69E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.76e-005       8.48         1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

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